GENERAL INFO

Title: 000109399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -814.869753694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4958 0.7396 1.7865 1.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9330 -117.9171 -119.0070 -8.2277 -6.4064 -0.7090

JOB |

Energies

Energy Value Units
SCF Done: -814.869715005 Eh
Zero-point correction 0.501663 Eh
Thermal correction to Energy 0.526683 Eh
Thermal correction to Enthalpy 0.527627 Eh
Thermal correction to Gibbs Free Energy 0.443551 Eh
Sum of electronic and zero-point Energies -814.368052 Eh
Sum of electronic and thermal Energies -814.343032 Eh
Sum of electronic and thermal Enthalpies -814.342088 Eh
Sum of electronic and thermal Free Energies -814.426164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5094 0.8403 -1.7373 1.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0211 -117.7648 -119.1533 8.3289 -6.1269 0.8455

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